2-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 429315
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c([nH]c(n1)CC13N(CCC3)CCC1)CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)CC12CCCN2CCC1
• InChI: InChI=1S/C22H28N4O2/c1-28-17-6-2-5-15(11-17)16-12-18-20(21(27)23-14-16)25-19(24-18)13-22-7-3-9-26(22)10-4-8-22/h2,5-6,11,16H,3-4,7-10,12-14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: FONNHERJAOPVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(hexahydropyrrolizin-7a-ylmethyl)-7-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(3-methoxyphenyl)-2-(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.324124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5019754
• LogD (pH = 7.4): -0.49258074
• Log P: 1.6166838
• 摩尔折射率: 108.7987 cm^3
• 极化性: 41.536438 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.65
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4